6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C16H12ClF3N4O2 — CID 134489513

IUPAC6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCC(=O)c1c(C)ccc2nc(Cn3nc(Cl)cc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C16H12ClF3N4O2/c1-8-3-4-13-21-10(5-14(26)24(13)15(8)9(2)25)7-23-11(16(18,19)20)6-12(17)22-23/h3-6H,7H2,1-2H3
InChIKeySVYFCSMXVAIKBD-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.12
Rot. Bonds3

About 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 134489513) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID134489513
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC Name6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCC(=O)c1c(C)ccc2nc(Cn3nc(Cl)cc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C16H12ClF3N4O2/c1-8-3-4-13-21-10(5-14(26)24(13)15(8)9(2)25)7-23-11(16(18,19)20)6-12(17)22-23/h3-6H,7H2,1-2H3
InChIKeySVYFCSMXVAIKBD-UHFFFAOYSA-N
XLogP3.12
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

(1r,2r)-2-(2-{[5-Chloro-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]methyl}-7-Methyl-4-Oxo-4h-Pyrido[1,2-A]pyrimidin-6-Yl)cyclopropane-1-Carbonitrile
CID 134157459
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 122630616
cis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 122630795
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134137374
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134152062
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134153879
(1S,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 139578334
2-[[5-Chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-cyclopropyl-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 134153491
US10280165, Example 43
CID 122630649
US10280165, Example 44
CID 134489507
US10280165, Example 47
CID 134489510
US10280165, Example 39
CID 140869612

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 134489513) is 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is CC(=O)c1c(C)ccc2nc(Cn3nc(Cl)cc3C(F)(F)F)cc(=O)n12.
What is the InChIKey of 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SVYFCSMXVAIKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2/c1-8-3-4-13-21-10(5-14(26)24(13)15(8)9(2)25)7-23-11(16(18,19)20)6-12(17)22-23/h3-6H,7H2,1-2H3.
What are the key properties of 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 384.75 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 134489513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).